CAS-105-34-0

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1 Intermediates

1 Intermediates

Chemistry

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Also known as: Methyl 2-cyanoacetate, 105-34-0, Cyanoacetic acid methyl ester, Methyl cyanoethanoate, Acetic acid, cyano-, methyl ester, Usaf kf-22

Molecular Formula

C₄H₅NO₂

Molecular Weight

99.09 g/mol

InChI Key

ANGDWNBGPBMQHW-UHFFFAOYSA-N

FDA UNII

A28RI36V30

1 2D Structure

CAS 105-34-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-cyanoacetate

2.1.2 InChI

InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3

2.1.3 InChI Key

ANGDWNBGPBMQHW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)CC#N

2.2 Other Identifiers

2.2.1 UNII

A28RI36V30

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Methyl 2-cyanoacetate

2. 105-34-0

3. Cyanoacetic Acid Methyl Ester

4. Methyl Cyanoethanoate

5. Acetic Acid, Cyano-, Methyl Ester

6. Usaf Kf-22

7. Methylcyanoacetate

8. Methyl Cyano Acetate

9. Methylester Kyseliny Kyanoctove

10. Malonic Methyl Ester Nitrile

11. Acetic Acid, 2-cyano-, Methyl Ester

12. Cyanoacetic Acid, Methyl Ester

13. Mls002177808

14. 2-cyanoacetic Acid Methyl Ester

15. Chebi:51928

16. 2-cyanoacetic Acid, Methyl Ester

17. A28ri36v30

18. Nsc-3113

19. Nsc-68507

20. Smr001261799

21. Wln: Nc1vo1

22. C4h5no2

23. Nsc 3113

24. Einecs 203-288-8

25. Methylester Kyseliny Kyanoctove [czech]

26. Brn 0773945

27. 3-methoxy-3-oxopropanenitrile

28. Unii-a28ri36v30

29. Methylcyanacetate

30. Ai3-05599

31. Methyl-cyanoacetate

32. Methyl-cyano-acetate

33. Mfcd00001939

34. Cyanoacetic Acid Methyl

35. Methyl 2-cyanoethanoate

36. Starbld0016244

37. Ncch2co2ch3

38. Methyl Cyanoacetate, 99%

39. Ec 203-288-8

40. Cid_7747

41. (methoxycarbonyl)acetonitrile

42. Dsstox_cid_13649

43. Dsstox_rid_79088

44. Dsstox_gsid_33649

45. Cyano Acetic Acid Methyl Ester

46. Cyano-acetic Acid Methyl Ester

47. Chembl1532013

48. Dtxsid8033649

49. Bdbm74253

50. Malonic Acid Methyl Ester Nitrile

51. 2-cyano-acetic Acid Methyl Ester

52. Nsc3113

53. Methyl .alpha.-cyanoacetate

54. Bcp25864

55. Nsc68507

56. Str01166

57. Zinc1666590

58. Tox21_200938

59. Acetic Acid, 2-yano-, Methyl Ester

60. Stl146530

61. Akos000118973

62. Cs-w016657

63. J4.029k

64. Ncgc00090994-01

65. Ncgc00090994-02

66. Ncgc00258492-01

67. Bp-13327

68. Cas-105-34-0

69. Ft-0624127

70. Methyl Cyanoacetate, Purum, >=99.0% (gc)

71. D77797

72. J-001390

73. Q22829041

74. F0001-0103

75. Z1258578249

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₅NO₂
Molecular Weight	99.09 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	99.032028402 g/mol
Monoisotopic Mass	99.032028402 g/mol
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	110
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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